Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties

Sergey V. Larin, Victor M. Nazarychev, Alexey Yu Dobrovskiy, Alexey V. Lyulin, Sergey V. Lyulin

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

Uittreksel

Using fully-atomistic models, tens-microseconds-long molecular-dynamic modelling was carried out for the first time to simulate the kinetics of polyimides ordering induced by the presence of single-walled carbon nanotube (SWCNT) nanofillers. Three polyimides (PI) were considered with different dianhydride fragments, namely 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA), and 3,3',4,4'-oxidiphthalic dianhydride (ODPA) and same diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (diamine P3). Both crystallizable PI BPDA-P3 and two amorphous polyimides ODPA-P3 and aBPDA-P3 reinforced by SWCNTs were studied. The structural properties of the nanocomposites at temperature close to the bulk polymer melting point were studied. The mechanical properties were determined for the nanocomposites cooled down to the glassy state. It was found that the SWCNT nanofiller initiates' structural ordering not only in the crystallizable BPDA-P3 but also in the amorphous ODPA-P3 samples were in agreement with previously obtained experimental results. Two stages of the structural ordering were detected in the presence of SWCNTs, namely the orientation of the planar moieties followed by the elongation of whole polymer chains. The first type of local ordering was observed on the microsecond time scale and did not lead to the change of the mechanical properties of a polymer binder in considered nanocomposites. At the end of the second stage, both BPDA-P3 and ODPA-P3 PI chains extended completely along the SWCNT surface, which in turn led to enhanced mechanical characteristics in their glassy state.

TaalEngels
Artikelnummer1245
Aantal pagina's14
TijdschriftPolymers
Volume10
Nummer van het tijdschrift11
DOI's
StatusGepubliceerd - 10 nov 2018

Vingerafdruk

Single-walled carbon nanotubes (SWCN)
Polyimides
Nanocomposites
Mechanical properties
Polymers
Diamines
Benzene
Binders
Melting point
Molecular dynamics
Structural properties
Elongation
Kinetics
Temperature

Trefwoorden

    Citeer dit

    Larin, S. V., Nazarychev, V. M., Dobrovskiy, A. Y., Lyulin, A. V., & Lyulin, S. V. (2018). Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties. Polymers, 10(11), [1245]. DOI: 10.3390/polym10111245
    Larin, Sergey V. ; Nazarychev, Victor M. ; Dobrovskiy, Alexey Yu ; Lyulin, Alexey V. ; Lyulin, Sergey V./ Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties. In: Polymers. 2018 ; Vol. 10, Nr. 11.
    @article{9ce4f26fcca84c8497076c3d0a6e3666,
    title = "Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties",
    abstract = "Using fully-atomistic models, tens-microseconds-long molecular-dynamic modelling was carried out for the first time to simulate the kinetics of polyimides ordering induced by the presence of single-walled carbon nanotube (SWCNT) nanofillers. Three polyimides (PI) were considered with different dianhydride fragments, namely 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA), and 3,3',4,4'-oxidiphthalic dianhydride (ODPA) and same diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (diamine P3). Both crystallizable PI BPDA-P3 and two amorphous polyimides ODPA-P3 and aBPDA-P3 reinforced by SWCNTs were studied. The structural properties of the nanocomposites at temperature close to the bulk polymer melting point were studied. The mechanical properties were determined for the nanocomposites cooled down to the glassy state. It was found that the SWCNT nanofiller initiates' structural ordering not only in the crystallizable BPDA-P3 but also in the amorphous ODPA-P3 samples were in agreement with previously obtained experimental results. Two stages of the structural ordering were detected in the presence of SWCNTs, namely the orientation of the planar moieties followed by the elongation of whole polymer chains. The first type of local ordering was observed on the microsecond time scale and did not lead to the change of the mechanical properties of a polymer binder in considered nanocomposites. At the end of the second stage, both BPDA-P3 and ODPA-P3 PI chains extended completely along the SWCNT surface, which in turn led to enhanced mechanical characteristics in their glassy state.",
    keywords = "Crystallization, Mechanical properties, Molecular dynamics, Nanocomposites, Polyimides, Structural ordering",
    author = "Larin, {Sergey V.} and Nazarychev, {Victor M.} and Dobrovskiy, {Alexey Yu} and Lyulin, {Alexey V.} and Lyulin, {Sergey V.}",
    year = "2018",
    month = "11",
    day = "10",
    doi = "10.3390/polym10111245",
    language = "English",
    volume = "10",
    journal = "Polymers",
    issn = "2073-4360",
    publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
    number = "11",

    }

    Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties. / Larin, Sergey V.; Nazarychev, Victor M.; Dobrovskiy, Alexey Yu; Lyulin, Alexey V.; Lyulin, Sergey V.

    In: Polymers, Vol. 10, Nr. 11, 1245, 10.11.2018.

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    TY - JOUR

    T1 - Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties

    AU - Larin,Sergey V.

    AU - Nazarychev,Victor M.

    AU - Dobrovskiy,Alexey Yu

    AU - Lyulin,Alexey V.

    AU - Lyulin,Sergey V.

    PY - 2018/11/10

    Y1 - 2018/11/10

    N2 - Using fully-atomistic models, tens-microseconds-long molecular-dynamic modelling was carried out for the first time to simulate the kinetics of polyimides ordering induced by the presence of single-walled carbon nanotube (SWCNT) nanofillers. Three polyimides (PI) were considered with different dianhydride fragments, namely 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA), and 3,3',4,4'-oxidiphthalic dianhydride (ODPA) and same diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (diamine P3). Both crystallizable PI BPDA-P3 and two amorphous polyimides ODPA-P3 and aBPDA-P3 reinforced by SWCNTs were studied. The structural properties of the nanocomposites at temperature close to the bulk polymer melting point were studied. The mechanical properties were determined for the nanocomposites cooled down to the glassy state. It was found that the SWCNT nanofiller initiates' structural ordering not only in the crystallizable BPDA-P3 but also in the amorphous ODPA-P3 samples were in agreement with previously obtained experimental results. Two stages of the structural ordering were detected in the presence of SWCNTs, namely the orientation of the planar moieties followed by the elongation of whole polymer chains. The first type of local ordering was observed on the microsecond time scale and did not lead to the change of the mechanical properties of a polymer binder in considered nanocomposites. At the end of the second stage, both BPDA-P3 and ODPA-P3 PI chains extended completely along the SWCNT surface, which in turn led to enhanced mechanical characteristics in their glassy state.

    AB - Using fully-atomistic models, tens-microseconds-long molecular-dynamic modelling was carried out for the first time to simulate the kinetics of polyimides ordering induced by the presence of single-walled carbon nanotube (SWCNT) nanofillers. Three polyimides (PI) were considered with different dianhydride fragments, namely 3,3',4,4'-biphenyltetracarboxylic dianhydride (BPDA), 2,3',3,4'-biphenyltetracarboxylic dianhydride (aBPDA), and 3,3',4,4'-oxidiphthalic dianhydride (ODPA) and same diamine 1,4-bis[4-(4-aminophenoxy)phenoxy]benzene (diamine P3). Both crystallizable PI BPDA-P3 and two amorphous polyimides ODPA-P3 and aBPDA-P3 reinforced by SWCNTs were studied. The structural properties of the nanocomposites at temperature close to the bulk polymer melting point were studied. The mechanical properties were determined for the nanocomposites cooled down to the glassy state. It was found that the SWCNT nanofiller initiates' structural ordering not only in the crystallizable BPDA-P3 but also in the amorphous ODPA-P3 samples were in agreement with previously obtained experimental results. Two stages of the structural ordering were detected in the presence of SWCNTs, namely the orientation of the planar moieties followed by the elongation of whole polymer chains. The first type of local ordering was observed on the microsecond time scale and did not lead to the change of the mechanical properties of a polymer binder in considered nanocomposites. At the end of the second stage, both BPDA-P3 and ODPA-P3 PI chains extended completely along the SWCNT surface, which in turn led to enhanced mechanical characteristics in their glassy state.

    KW - Crystallization

    KW - Mechanical properties

    KW - Molecular dynamics

    KW - Nanocomposites

    KW - Polyimides

    KW - Structural ordering

    UR - http://www.scopus.com/inward/record.url?scp=85056431501&partnerID=8YFLogxK

    U2 - 10.3390/polym10111245

    DO - 10.3390/polym10111245

    M3 - Article

    VL - 10

    JO - Polymers

    T2 - Polymers

    JF - Polymers

    SN - 2073-4360

    IS - 11

    M1 - 1245

    ER -

    Larin SV, Nazarychev VM, Dobrovskiy AY, Lyulin AV, Lyulin SV. Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical properties. Polymers. 2018 nov 10;10(11). 1245. Beschikbaar vanaf, DOI: 10.3390/polym10111245